60184790
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11
8
28
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5
10
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-2.2163
3.1773
-3.3446
-2.2325
3.6523
0.5436
-2.4891
-1.1419
-0.187
-0.8448
-3.2887
3.1246
5.0618
3.3027
5.2764
4.7563
-0.7463
1.1394
1.4485
2.8356
-2.539
-1.6618
-1.5208
-2.6892
-2.4068
-3.5755
-3.4342
-3.065
-0.8621
-0.3368
-2.8944
-4.2505
-3.5615
3.6914
2.0742
5.3562
5.6629
2.6624
2.9811
6.3409
4.7471
5.3795
4.8397
1.8908
-2.3315
-1.597
-0.7224
-2.8116
-2.8428
-4.374
-4.1329
4.5837
-0.5754
-0.6554
-3.4534
-0.1356
0.1152
-2.0597
-1.4831
-2.4906
-3.7898
-1.3465
-0.17
0.2656
1.185
1.6332
1.6541
-0.201
-2.2226
-0.9005
-0.5183
-1.3174
0.9082
2.0131
0.8754
3.0855
1.9476
3.0528
-2.105
-4.4265
-4.3099
-4.0974
-1.8567
-0.3273
-0.9377
-0.4515
0.2898
-0.5017
1.9268
1.1229
1.891
2.397
1.0007
2.6662
-3.0027
-2.3214
-0.7666
2.0385
0.0293
-0.6448
1.923
3.8801
1.0787
-2.3812
3.2701
0.3668
-0.1347
-0.946
-0.0999
-0.3864
-0.3598
-0.0441
0.9844
1.2296
-0.2368
1.9101
0.4058
1.8434
-0.6864
-0.6253
-0.9087
-1.201
2.3049
-0.7938
0.0458
-1.7369
-0.0576
-1.8402
-1.0008
-1.0322
-0.935
0.773
-0.0642
1.1327
0.6959
1.7711
1.3033
-1.2908
0.2642
1.4163
2.9555
0.3893
-0.1776
2.4663
2.2545
-0.6122
2.6864
2.2283
0.7853
-2.4088
4.103
-2.5759
-1.0948
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039658D600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
72.1213
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.901
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 18338782491178394626
11578080 2 18271816674889423067
11595378 159 18114464573574457354
12160290 23 18186810170860401303
12788726 201 17970075645505004238
13140716 1 17974581491194892943
13583140 156 15141832538563757341
13726171 33 18268716181160247200
13965767 371 18052291485975853027
14081887 123 18338229474677278478
14363568 33 17330552562694170512
14468879 13 18337101281088984657
14787075 74 18199164270862840325
14848178 96 18125428718685505068
14955137 171 16966953851608678655
15295992 7 18124882256921024542
16752209 62 18187364350142814759
17974551 9 17898271837116781810
21033648 144 17702653514693892684
21033648 29 18340759399699229696
21049683 118 17898279507949659753
22182313 1 18191606180172091599
22956985 138 16242645253968543706
23557571 272 18339641243528368044
23559900 14 18339640049970805430
2748010 2 18118704131318634623
3380486 145 18338807831126952547
3493558 16 15163392664341420669
376196 1 17902212435192834645
3886686 26 17899110751367041914
4409770 3 18262787575448954295
469060 322 18336553802161521371
474 4 18050277068719377797
4742675 86 17275094081047065864
5081480 168 17130735832709690540
563151 248 12973871599652548567
6004065 56 18197772418413035807
7808743 9 18408039628826440748
84936 182 17838326385328135877
90316 7 18192432085176641439
9981440 41 18267003003907911699
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
534.91
8.8
4.77
2.16
11.58
1.33
1.12
6.17
1.34
-5.19
1.09
-0.89
0.1
2.5
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1142.381
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
302.4
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
52
47
34
28
26
43
32
42
10
18
30
51
15
37
13
50
25
41
53
38
23
33
12
35
36
45
2
6
7
31
40
22
48
20
29
19
24
17
49
14
3
44
46
27
9
5
21
39
11
4
16
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.11
10 0.41
12 0.3
13 0.3
17 0.31
18 -0.15
19 0.4
2 -0.57
20 0.54
21 0.28
23 -0.15
24 -0.15
25 0.11
26 -0.15
27 -0.15
3 -0.68
31 0.36
4 -0.9
44 0.15
47 0.15
48 0.15
49 0.4
5 -0.66
50 0.15
51 0.15
6 -0.62
7 0.41
8 -0.14
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 6 acceptor
5 4 7 8 9 10 rings
6 22 23 24 25 26 27 rings
6 5 12 13 14 15 16 rings
6 6 8 9 17 18 19 rings
27
1
1
0
0
0
0
0
1
1